Playing around with Beryllium Bonds
Beryllium bonds share many characteristics with conventional hydrogen bonds (HBs) , and as in HBs the proton donor may become significant distorter, the formation of Be bonds are also accompanied by a dramatic distortion of the beryllium derivative. This deformation plays a crucial role as far as the relative stability trends are concerned since it amounts to about a 30% of the total interaction energy, but more importantly significantly enhances the electron acceptor capacity of Be containing Lewis acid . When these two closed-shell kinds of interactions are present in the same system, like in the complexes between BeX2 derivatives and imidazole dimer, clear cooperativity effects are observed, which result in a mutual reinforcement of both non-covalent interactions. This permits to use the Be bonds to modulate or tune the strength of inter- and intra-molecular HBs . Indeed, for more complex clusters, as those involving water trimers, both cooperative and anti-cooperative effects are found . More importantly Be bonds lead to a significant change in the intrinsic properties of the Lewis base participating in the bond, in particular on its intrinsic acidity which is dramatically enhanced . The possibility of building up ditopic systems, in which the acid site is a BeX group opens interesting possibilities to design new polymeric materials.
 M. Yáñez., P. Sanz, O. Mó, I. Alkorta and J. Elguero, J. Chem Theor. Comput. 2009, 5, 2763-2771.
 A. Martín-Sómer, A. M. Lamsabhi, O. Mó and M. Yáñez, Comput. Theor. Chem. 2012, 998, 74-79.
 O. Mó, M. Yáñez, I. Alkorta and J. Elguero, J. Chem. Theory Comput. 2012, 8, 2293-2300.
 L. Albrecht, R. J. Boyd, O. Mo and M. Yanez, Phys. Chem. Chem. Phys. 2012, 14, 14540-14547.
 O. Mó, M. Yáñez, I. Alkorta, J. Elguero, J. Mol. Mod. 2013. dx.doi.org/10.1007/s00894-012-1682-y
Speaker(s) : Manuel Yáñez, Departamento de Química. Facultad de Ciencias. Módulo 13. Universidad Autónoma de Madrid. Campus de Excelencia UAM-CSIC. Cantoblanco. 28049-Madrid. Spain.
Public : Tous
Date : June 27 2013
Place : Paris
- F. De Proft: Combined use of DFT based Reactivity Indices and the Non-covalent Index in the Study of Intermolecular Interactions
- A. Martín Pendás: Decay rate of delocalization indices: towards a real space image of the insulating or metallic character of a material
- M. Yáñez: Playing around with Beryllium Bonds
- P. Popelier: Quantum Chemical Topology: on Bonds and Force Fields
- W. Yang: Non-Covalent Interaction Analysis in Fluctuating Environments and Exchange-Correlation Energies from Response Properties
- S. J. Grabowski: Non-covalent interactions: characteristics and mechanisms of formation - the topological approach Detailed list
If you encounter some difficulties we do recommand to update your own version of Flash Player